Compound Detail

CHEMBL4786049

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CCCC(=O)NC[C@@H]1C(=O)N(c2cc(OC)c(OC)c(OC)c2)[C@H]1c1ccc(OC)c(O)c1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4786049
Phase	Preclinical
Structure Type	MOL
InChI Key	AWPCJQARCKLDRO-AOMKIAJQSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

458.5

MW (Da)

3.05

ALogP

HBA

HBD

106.6

PSA (Å²)

0.53

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 7.47

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
HeLa CHEMBL399	IC50	7.47	7.47	34.0	1
Huh-7 CHEMBL614039	IC50	7.34	7.34	46.0	1
A2780 CHEMBL614004	IC50	7.33	7.33	47.0	1
MDA-MB-231 CHEMBL400	IC50	7.15	7.15	71.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
HeLa	IC50	=	34.0	nM	7.47	Antiproliferative activity against human HeLa cells assessed as reduction in cel...	32339854
Huh-7	IC50	=	46.0	nM	7.34	Antiproliferative activity against human Huh-7 cells assessed as reduction in ce...	32339854
A2780	IC50	=	47.0	nM	7.33	Antiproliferative activity against human A2780 cells assessed as reduction in ce...	32339854
MDA-MB-231	IC50	=	71.0	nM	7.15	Antiproliferative activity against human MDA-MB-231 cells assessed as reduction ...	32339854

PubMed	DOI	Target Context	# Activities
32339854	10.1016/j.ejmech.2020.112323	Huh-7	1
32339854	10.1016/j.ejmech.2020.112323	MDA-MB-231	1
32339854	10.1016/j.ejmech.2020.112323	A2780	1
32339854	10.1016/j.ejmech.2020.112323	HeLa	1

Data from ChEMBL 36 via Core Engine